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PUBCHEM-ZINC02857275

 MMsINC code: MMs02941825
Type: Neutral
Formula: C23H20BrClN4O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H20BrClN4O2/c24-18-12-17(14-26-15-18)22(30)27-19-6-7-21(20(25)13-19)28-8-10-29(11-9-28)23(31)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.796 g/mol  logS: -5.83214  SlogP: 4.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464689  Sterimol/B1: 3.30373  Sterimol/B2: 3.364  Sterimol/B3: 4.49048
  Sterimol/B4: 8.05971  Sterimol/L: 20.5226 
 
 Surface and Volume Properties
  Accessible surface: 731.302  Positive charged surface: 387.067  Negative charged surface: 344.235  Volume: 418
  Hydrophobic surface: 633.75  Hydrophilic surface: 97.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.